Vibrational Frequencies calculated at B3LYPultrafine/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3023 |
2917 |
8.06 |
82.21 |
0.15 |
0.26 |
2 |
A1 |
2391 |
2307 |
0.02 |
113.45 |
0.06 |
0.11 |
3 |
A1 |
841 |
812 |
3.91 |
6.19 |
0.10 |
0.18 |
4 |
A1 |
575 |
555 |
0.81 |
3.58 |
0.00 |
0.00 |
5 |
A1 |
172 |
166 |
23.30 |
2.32 |
0.70 |
0.83 |
6 |
A2 |
366 |
353 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
2382 |
2299 |
0.85 |
31.68 |
0.75 |
0.86 |
7 |
E |
2382 |
2299 |
0.85 |
31.68 |
0.75 |
0.86 |
8 |
E |
1281 |
1236 |
3.42 |
3.51 |
0.75 |
0.86 |
8 |
E |
1281 |
1236 |
3.42 |
3.51 |
0.75 |
0.86 |
9 |
E |
1024 |
988 |
17.58 |
1.69 |
0.75 |
0.86 |
9 |
E |
1024 |
988 |
17.58 |
1.69 |
0.75 |
0.86 |
10 |
E |
578 |
558 |
0.07 |
1.93 |
0.75 |
0.86 |
10 |
E |
578 |
558 |
0.07 |
1.93 |
0.75 |
0.86 |
11 |
E |
368 |
355 |
0.45 |
2.86 |
0.75 |
0.86 |
11 |
E |
368 |
355 |
0.45 |
2.86 |
0.75 |
0.86 |
12 |
E |
135 |
130 |
7.41 |
4.30 |
0.75 |
0.86 |
12 |
E |
135 |
130 |
7.41 |
4.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9452.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9121.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.415 |
|
|
|
2 |
H |
0.232 |
|
|
|
3 |
C |
0.332 |
|
|
|
4 |
C |
0.332 |
|
|
|
5 |
C |
0.332 |
|
|
|
6 |
N |
-0.271 |
|
|
|
7 |
N |
-0.271 |
|
|
|
8 |
N |
-0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.692 |
2.692 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.583 |
0.000 |
0.000 |
y |
0.000 |
-48.583 |
0.000 |
z |
0.000 |
0.000 |
-34.944 |
|
Traceless |
| x | y | z |
x |
-6.820 |
0.000 |
0.000 |
y |
0.000 |
-6.820 |
0.000 |
z |
0.000 |
0.000 |
13.640 |
|
Polar |
3z2-r2 | 27.279 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.230 |
0.000 |
0.000 |
y |
0.000 |
8.230 |
0.000 |
z |
0.000 |
0.000 |
5.015 |
<r2> (average value of r
2) Å
2
<r2> |
201.192 |
(<r2>)1/2 |
14.184 |